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(E)-2-epi-beta-caryophyllene

PubChem CID: 6429274

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Compound Synonyms (E)-2-epi-beta-caryophyllene, 9-epi-(E)-caryophyllene, 2-epi-(E)-beta-Caryophyllene, (1R,4E,9R)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene, Caryophyllene, beta-Caryophyllene (1), epi-.beta.-Caryophyllene, 9-epi-trans-Caryophyllene, 9-epi-.beta.-Caryophyllene, CHEBI:68667, NPNUFJAVOOONJE-QWAJQTJBSA-N, (−)-trans-Caryophyllene, (+)-9-epi-.beta.-Caryophyllene, BDBM113763, 87-44-5, C20478, Q27137093, (1R,9R,E)-4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene, Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-, (1R,4E,9R)-, Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-, [1R-(1R*,4E,9R*)]-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 0.0
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCCCCCC2CCC12
Np Classifier Class Caryophyllane sesquiterpenoids
Deep Smiles C/C=CCCC=C)[C@H][C@@H]CC9))CC4)C)C
Heavy Atom Count 15.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level CC1CCCCCCC2CCC12
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 293.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (1R,4E,9R)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.4
Gsk 4 400 Rule False
Molecular Formula C15H24
Scaffold Graph Node Bond Level C=C1CCC=CCCC2CCC12
Prediction Swissadme 0.0
Inchi Key NPNUFJAVOOONJE-QWAJQTJBSA-N
Silicos It Class Soluble
Fcsp3 0.7333333333333333
Logs -6.138
Rotatable Bond Count 0.0
Logd 5.03
Synonyms 2-epi-(e)- β -caryophyllene, 2-epi-(e)-β-caryophyllene, 2-epi-(e)-β-caryophyllene*, 9-epi-(e)-caryophillene, 9-epi-(e)-caryophyllene, 9-epi-(e)-caryophyllene*, 9-epi-e-caryophyllene, [9-epi-(e)-]caryophyllene
Esol Class Soluble
Functional Groups C/C=C(/C)C, C=C(C)C
Compound Name (E)-2-epi-beta-caryophyllene
Prediction Hob Swissadme 0.0
Exact Mass 204.188
Formal Charge 0.0
Monoisotopic Mass 204.188
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 204.35
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 True
Esol -3.8664133999999994
Inchi InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14+/m0/s1
Smiles C/C/1=C\CCC(=C)[C@@H]2CC([C@@H]2CC1)(C)C
Nring 2.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids

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